5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide

C31H32N2O4 — CID 3639048

IUPAC5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C31H32N2O4/c1-23(12-13-24-8-4-2-5-9-24)32-31(34)29-17-15-27(37-29)21-33(19-25-10-6-3-7-11-25)20-26-14-16-28-30(18-26)36-22-35-28/h2-11,14-18,23H,12-13,19-22H2,1H3,(H,32,34)
InChIKeyKYVJXAHZBMCRPB-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.96
Rot. Bonds11

About 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide

5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide (PubChem CID 3639048) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
PubChem CID3639048
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C31H32N2O4/c1-23(12-13-24-8-4-2-5-9-24)32-31(34)29-17-15-27(37-29)21-33(19-25-10-6-3-7-11-25)20-26-14-16-28-30(18-26)36-22-35-28/h2-11,14-18,23H,12-13,19-22H2,1H3,(H,32,34)
InChIKeyKYVJXAHZBMCRPB-UHFFFAOYSA-N
XLogP5.96
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[benzyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
CID 3265296
N-[(2S)-butan-2-yl]-5-[(dibenzylamino)methyl]furan-2-carboxamide
CID 7482215
5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 42753681
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 7417815
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767320
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
CID 18774706
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3698162

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?
The IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide (CID 3639048) is 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide is CC(CCc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?
The InChIKey is KYVJXAHZBMCRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-23(12-13-24-8-4-2-5-9-24)32-31(34)29-17-15-27(37-29)21-33(19-25-10-6-3-7-11-25)20-26-14-16-28-30(18-26)36-22-35-28/h2-11,14-18,23H,12-13,19-22H2,1H3,(H,32,34).
What are the key properties of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?
5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide is sourced from PubChem (CID 3639048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).